NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	6.94	A	0.9595
3090	3.236	3.29	A	0.9595
3072	3.255	1.56	A	0.9595
3064	3.264	4.17	A	0.9595
3041	3.289	19.1	A	0.9595
2994	3.34	2.26	A	0.9595
2968	3.369	2.49	A	0.9595
2916	3.43	7.48	A	0.9595
2895	3.454	16.6	A	0.9595
2709	3.692	47.7	A	0.9595
2672	3.743	64.7	A	0.9595
1573	6.356	32.8	A	0.9523
1552	6.442	3.16	A	0.9523
1484	6.739	0.962	A	0.9523
1464	6.828	11.4	A	0.9523
1450	6.896	7.95	A	0.9523
1412	7.082	6.42	A	0.9523
1371	7.292	5.18	A	0.9523
1345	7.434	19.6	A	0.9523
1336	7.484	51.1	A	0.9523
1313	7.618	3.47	A	0.9523
1291	7.748	61.9	A	0.9523
1271	7.869	38.5	A	0.9523
1243	8.044	45.7	A	0.9523
1206	8.289	5.87	A	0.9523
1190	8.404	40.1	A	0.9523
1180	8.473	4.79	A	0.9523
1178	8.486	5.59	A	0.9523
1164	8.588	17	A	0.9523
1107	9.035	5.85	A	0.9523
1078	9.277	51.9	A	0.9523
1035	9.659	12.4	A	0.9563
1026	9.749	13.4	A	0.9563
1011	9.891	0.241	A	0.9563
994.7	10.05	7.12	A	0.9563
960.2	10.41	2.38	A	0.9563
942.2	10.61	26.6	A	0.9563
899.9	11.11	12.8	A	0.9563
877.4	11.4	6.75	A	0.9563
868.2	11.52	1.02	A	0.9563
787.8	12.69	21.5	A	0.9563
769.2	13	1.6	A	0.9563
757.8	13.2	57	A	0.9563
725.8	13.78	0.996	A	0.9563
711.3	14.06	2.6	A	0.9563
635.9	15.73	30.2	A	0.9563
581	17.21	20.1	A	0.9563
555.7	18	6.47	A	0.9563
483.3	20.69	10.6	A	0.9563
470.2	21.27	6.14	A	0.9563
436.5	22.91	3.53	A	0.9563
397.4	25.17	12.2	A	0.9563
344.4	29.04	4.62	A	0.9563
235.2	42.51	19.7	A	0.9563
195.4	51.17	14.8	A	0.9563
131.4	76.11	3.92	A	0.9563
97.6	102.5	1.24	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS